PubChemLite - 1-oleoyl-2-eicosapentaenoyl-3-oleoyl-glycerol (C59H100O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OCC(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C59H100O6/c1-4-7-10-13-16-19-22-25-28-29-32-35-38-41-44-47-50-53-59(62)65-56(54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2)55-64-58(61)52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3/h7,10,16,19,25-28,30-32,35,41,44,56H,4-6,8-9,11-15,17-18,20-24,29,33-34,36-40,42-43,45-55H2,1-3H3/b10-7-,19-16-,28-25-,30-26-,31-27-,35-32-,44-41-

InChIKey

KYXSSOQPQVYSGO-SCHGNYNLSA-N

Compound name

1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	905.75928	323.5
[M+Na]+	927.74122	324.9
[M+NH4]+	922.78582	325.5
[M+K]+	943.71516	328.6
[M-H]-	903.74472	308.7
[M+Na-2H]-	925.72667	318.5
[M]+	904.75145	320.9
[M]-	904.75255	320.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

905.75928

323.5

[M+Na]+

927.74122

324.9

[M+NH4]+

922.78582

325.5

[M+K]+

943.71516

328.6

[M-H]-

903.74472

308.7

[M+Na-2H]-

925.72667

318.5

[M]+

904.75145

320.9

[M]-

904.75255

320.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1-oleoyl-2-eicosapentaenoyl-3-oleoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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